2-benzyl-1-methyl-5-propanamido-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 413701
• 分子式: C26H24F3N5O2
• 平均质量: 495.4962696
• 单一同位素质量: 495.18820969
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(C(F)(F)F)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C26H24F3N5O2/c1-3-22(35)31-17-14-18(25(36)33-24(26(27,28)29)19-11-7-8-12-30-19)23-20(15-17)32-21(34(23)2)13-16-9-5-4-6-10-16/h4-12,14-15,24H,3,13H2,1-2H3,(H,31,35)(H,33,36)
• InChIKey: KYWNOEQCJVNYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-1-methyl-5-propanamido-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-benzyl-3-methyl-6-propanamido-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 2-benzyl-1-methyl-5-(propionylamino)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.4032135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.094948
• LogD (pH = 7.4): 4.2030478
• Log P: 4.2084723
• 摩尔折射率: 129.6217 cm^3
• 极化性: 48.847576 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.4
• LOG S: -7.45
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6